CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-272.619092
Energy at 298.15K	-272.632250
Nuclear repulsion energy	243.058334

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3666	7.20
2	A'	3059	3018	34.05
3	A'	2977	2936	73.49
4	A'	2976	2935	14.09
5	A'	2964	2923	20.42
6	A'	2946	2906	14.46
7	A'	2883	2844	62.07
8	A'	1493	1473	3.99
9	A'	1475	1455	4.36
10	A'	1465	1445	0.71
11	A'	1454	1434	0.52
12	A'	1450	1430	0.09
13	A'	1419	1399	9.02
14	A'	1373	1355	2.17
15	A'	1363	1344	0.17
16	A'	1315	1297	12.97
17	A'	1258	1241	27.14
18	A'	1203	1186	20.69
19	A'	1101	1086	5.68
20	A'	1059	1044	0.75
21	A'	1049	1035	81.55
22	A'	1027	1013	1.52
23	A'	985	972	17.81
24	A'	883	871	4.40
25	A'	482	475	11.57
26	A'	355	350	0.05
27	A'	304	300	4.21
28	A'	130	129	1.31
29	A"	3051	3009	53.29
30	A"	3026	2985	57.28
31	A"	3005	2964	10.94
32	A"	2979	2938	3.21
33	A"	2910	2870	64.28
34	A"	1465	1445	6.52
35	A"	1296	1278	0.66
36	A"	1282	1265	0.98
37	A"	1260	1243	0.18
38	A"	1200	1184	0.28
39	A"	1156	1140	0.75
40	A"	962	949	1.36
41	A"	839	827	0.00
42	A"	757	747	0.23
43	A"	723	713	4.50
44	A"	275	272	112.95
45	A"	247	243	0.93
46	A"	149	147	1.51
47	A"	100	99	3.71
48	A"	74	73	1.00

Unscaled Zero Point Vibrational Energy (zpe) 35459.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34974.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G**

A	B	C
0.52162	0.03770	0.03636

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	1.302	-2.818	0.000
H2	2.207	-3.178	0.000
C3	1.418	-1.395	0.000
H4	1.972	-1.029	0.893
H5	1.972	-1.029	-0.893
C6	0.011	-0.806	0.000
H7	-0.528	-1.191	-0.885
H8	-0.528	-1.191	0.885
C9	0.000	0.728	0.000
H10	0.553	1.103	0.884
H11	0.553	1.103	-0.884
C12	-1.414	1.326	0.000
H13	-1.966	0.952	0.883
H14	-1.966	0.952	-0.883
C15	-1.420	2.859	0.000
H16	-0.904	3.259	0.889
H17	-0.904	3.259	-0.889
H18	-2.446	3.261	0.000

Atom - Atom Distances (Å)

	O1	H2	C3	H4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
O1		0.9738	1.4280	2.1091	2.1091	2.3910	2.6044	2.6044	3.7774	4.0884	4.0884	4.9551	5.0668	5.0668	6.2958	6.5265	6.5265	7.1420
H2	0.9738		1.9504	2.3398	2.3398	3.2330	3.4952	3.4952	4.4865	4.6738	4.6738	5.7795	5.9372	5.9372	7.0429	7.2052	7.2052	7.9448
C3	1.4280	1.9504		1.1129	1.1129	1.5254	2.1477	2.1477	2.5526	2.7868	2.7868	3.9272	4.2113	4.2113	5.1134	5.2767	5.2767	6.0505
H4	2.1091	2.3398	1.1129		1.7863	2.1664	3.0723	2.5053	2.7876	2.5605	3.1167	4.2197	4.4076	4.7519	5.2359	5.1631	5.4621	6.2224
H5	2.1091	2.3398	1.1129	1.7863		2.1664	2.5053	3.0723	2.7876	3.1167	2.5605	4.2197	4.7519	4.4076	5.2359	5.4621	5.1631	6.2224
C6	2.3910	3.2330	1.5254	2.1664	2.1664		1.1055	1.1055	1.5337	2.1719	2.1719	2.5643	2.7885	2.7885	3.9341	4.2608	4.2608	4.7515
H7	2.6044	3.4952	2.1477	3.0723	2.5053	1.1055		1.7705	2.1778	3.0914	2.5352	2.8112	3.1278	2.5801	4.2398	4.8055	4.4659	4.9275
H8	2.6044	3.4952	2.1477	2.5053	3.0723	1.1055	1.7705		2.1778	2.5352	3.0914	2.8112	2.5801	3.1278	4.2398	4.4659	4.8055	4.9275
C9	3.7774	4.4865	2.5526	2.7876	2.7876	1.5337	2.1778	2.1778		1.1078	1.1078	1.5353	2.1665	2.1665	2.5608	2.8315	2.8315	3.5216
H10	4.0884	4.6738	2.7868	2.5605	3.1167	2.1719	3.0914	2.5352	1.1078		1.7677	2.1677	2.5230	3.0800	2.7852	2.6027	3.1493	3.7993
H11	4.0884	4.6738	2.7868	3.1167	2.5605	2.1719	2.5352	3.0914	1.1078	1.7677		2.1677	3.0800	2.5230	2.7852	3.1493	2.6027	3.7993
C12	4.9551	5.7795	3.9272	4.2197	4.2197	2.5643	2.8112	2.8112	1.5353	2.1677	2.1677		1.1063	1.1063	1.5325	2.1882	2.1882	2.1930
H13	5.0668	5.9372	4.2113	4.4076	4.7519	2.7885	3.1278	2.5801	2.1665	2.5230	3.0800	1.1063		1.7655	2.1709	2.5401	3.0971	2.5184
H14	5.0668	5.9372	4.2113	4.7519	4.4076	2.7885	2.5801	3.1278	2.1665	3.0800	2.5230	1.1063	1.7655		2.1709	3.0971	2.5401	2.5184
C15	6.2958	7.0429	5.1134	5.2359	5.2359	3.9341	4.2398	4.2398	2.5608	2.7852	2.7852	1.5325	2.1709	2.1709		1.1036	1.1036	1.1022
H16	6.5265	7.2052	5.2767	5.1631	5.4621	4.2608	4.8055	4.4659	2.8315	2.6027	3.1493	2.1882	2.5401	3.0971	1.1036		1.7786	1.7804
H17	6.5265	7.2052	5.2767	5.4621	5.1631	4.2608	4.4659	4.8055	2.8315	3.1493	2.6027	2.1882	3.0971	2.5401	1.1036	1.7786		1.7804
H18	7.1420	7.9448	6.0505	6.2224	6.2224	4.7515	4.9275	4.9275	3.5216	3.7993	3.7993	2.1930	2.5184	2.5184	1.1022	1.7804	1.7804

picture of 1-Pentanol state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C3	H4	111.605	O1	C3	H5	111.605
O1	C3	C6	108.062	H2	O1	C3	107.071
C3	C6	H7	108.384	C3	C6	H8	108.384
C3	C6	C9	113.108	H4	C3	H5	106.745
H4	C3	C6	109.399	H5	C3	C6	109.399
C6	C9	H10	109.563	C6	C9	H11	109.563
C6	C9	C12	113.342	H7	C6	H8	106.409
H7	C6	C9	110.155	H8	C6	C9	110.155
C9	C12	H13	109.117	C9	C12	H14	109.117
C9	C12	C15	113.177	H10	C9	H11	105.853
H10	C9	C12	109.123	H11	C9	C12	109.123
C12	C15	H16	111.175	C12	C15	H17	111.175
C12	C15	H18	111.645	H13	C12	H14	105.866
H13	C12	C15	109.650	H14	C12	C15	109.650
H16	C15	H17	107.373	H16	C15	H18	107.635
H17	C15	H18	107.635

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken
1	O	-0.512
2	H	0.303
3	C	0.002
4	H	0.090
5	H	0.090
6	C	-0.219
7	H	0.121
8	H	0.121
9	C	-0.207
10	H	0.106
11	H	0.106
12	C	-0.211
13	H	0.112
14	H	0.112
15	C	-0.368
16	H	0.119
17	H	0.119
18	H	0.118

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.210	0.641	0.000	1.369
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.571	-4.011	0.000
y	-4.011	-42.100	0.000
z	0.000	0.000	-39.473

Traceless
	x	y	z
x	6.215	-4.011	0.000
y	-4.011	-5.078	0.000
z	0.000	0.000	-1.137

Polar
3z²-r²	-2.275
x²-y²	7.528
xy	-4.011
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.128	-1.291	0.000
y	-1.291	10.271	0.000
z	0.000	0.000	7.810

<r²> (average value of r²) Å²

<r²>	303.981
(<r²>)^1/2	17.435

All results from a given calculation for C₅H₁₂O (1-Pentanol)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H12O (1-Pentanol)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂O (1-Pentanol)